1-benzyl-3-(2-methoxyethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 851467
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cscc1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3S/c1-28-13-12-24-20(26)22(25(21(24)27)16-18-5-3-2-4-6-18)8-10-23(11-9-22)15-19-7-14-29-17-19/h2-7,14,17H,8-13,15-16H2,1H3
• InChIKey: HAWREIXTUJTQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methoxyethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methoxyethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-methoxyethyl)-8-(3-thienylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.454814
• LogD (pH = 7.4): 1.2934207
• Log P: 2.4344976
• 摩尔折射率: 113.7049 cm^3
• 极化性: 43.857166 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.02
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6